Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102487/Gau-20842.inp" -scrdir="/home/scan-user-1/run/102487/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20843. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 18-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8301330.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pse udo=read ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------------- Al2Cl4Br2 Isomer 2 Frequency ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.6223 0. Al 0. -1.6223 0. Cl -1.83588 -2.62925 0. Cl 1.83588 2.62925 0. Br -1.97508 2.75064 0. Br 1.97509 -2.75064 0. Cl 0. 0. 1.628 Cl 0. 0. -1.628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000002 1.622303 0.000000 2 13 0 -0.000003 -1.622304 0.000000 3 17 0 -1.835875 -2.629254 0.000000 4 17 0 1.835878 2.629246 0.000000 5 35 0 -1.975083 2.750644 0.000000 6 35 0 1.975086 -2.750638 0.000000 7 17 0 -0.000003 -0.000001 1.627999 8 17 0 -0.000003 -0.000001 -1.627999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244607 0.000000 3 Cl 4.631002 2.093890 0.000000 4 Cl 2.093890 4.630997 6.413548 0.000000 5 Br 2.274668 4.798293 5.381699 3.812894 0.000000 6 Br 4.798288 2.274668 3.812894 5.381685 6.772587 7 Cl 2.298315 2.298314 3.596356 3.596356 3.757309 8 Cl 2.298315 2.298314 3.596356 3.596356 3.757309 6 7 8 6 Br 0.000000 7 Cl 3.757308 0.000000 8 Cl 3.757308 3.255998 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.946221 1.317776 0.000000 2 13 0 -0.946223 -1.317776 0.000000 3 17 0 -3.024790 -1.064923 0.000000 4 17 0 3.024787 1.064915 0.000000 5 35 0 -0.000003 3.386295 0.000000 6 35 0 0.000009 -3.386292 0.000000 7 17 0 -0.000003 0.000001 1.627999 8 17 0 -0.000003 0.000001 -1.627999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6235236 0.2264919 0.1892003 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9363102316 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.61D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=45328560. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41629958 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=45261144. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.58D-14 4.17D-09 XBig12= 1.01D+02 3.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.58D-14 4.17D-09 XBig12= 8.81D+00 8.52D-01. 24 vectors produced by pass 2 Test12= 1.58D-14 4.17D-09 XBig12= 1.70D-01 1.16D-01. 24 vectors produced by pass 3 Test12= 1.58D-14 4.17D-09 XBig12= 5.02D-03 1.60D-02. 24 vectors produced by pass 4 Test12= 1.58D-14 4.17D-09 XBig12= 6.43D-06 5.99D-04. 22 vectors produced by pass 5 Test12= 1.58D-14 4.17D-09 XBig12= 1.35D-08 2.89D-05. 7 vectors produced by pass 6 Test12= 1.58D-14 4.17D-09 XBig12= 1.40D-11 8.75D-07. 3 vectors produced by pass 7 Test12= 1.58D-14 4.17D-09 XBig12= 1.41D-14 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 152 with 24 vectors. Isotropic polarizability for W= 0.000000 104.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59185-101.59183-101.53723-101.53722 -56.16350 Alpha occ. eigenvalues -- -56.16348 -9.52757 -9.52752 -9.47100 -9.47098 Alpha occ. eigenvalues -- -7.28554 -7.28553 -7.28467 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28120 -7.23061 -7.23061 -7.22595 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22573 -4.25133 -4.25132 -2.80532 Alpha occ. eigenvalues -- -2.80532 -2.80454 -2.80450 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91063 -0.88777 -0.83728 -0.83554 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51117 -0.50849 -0.46390 -0.43349 Alpha occ. eigenvalues -- -0.42996 -0.41245 -0.40891 -0.40142 -0.38860 Alpha occ. eigenvalues -- -0.37178 -0.35663 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32583 -0.32052 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06387 -0.04775 -0.03203 0.01407 0.01958 Alpha virt. eigenvalues -- 0.02806 0.03031 0.05059 0.08432 0.11540 Alpha virt. eigenvalues -- 0.13244 0.14622 0.15180 0.16949 0.18327 Alpha virt. eigenvalues -- 0.19625 0.27899 0.32942 0.33014 0.33246 Alpha virt. eigenvalues -- 0.33677 0.35194 0.37258 0.37426 0.37830 Alpha virt. eigenvalues -- 0.41231 0.43391 0.44136 0.47425 0.47869 Alpha virt. eigenvalues -- 0.49371 0.52525 0.53268 0.53314 0.53576 Alpha virt. eigenvalues -- 0.54340 0.55208 0.55377 0.58851 0.61786 Alpha virt. eigenvalues -- 0.61948 0.63474 0.63955 0.64571 0.64672 Alpha virt. eigenvalues -- 0.67042 0.68872 0.74314 0.79826 0.80541 Alpha virt. eigenvalues -- 0.81844 0.84455 0.84682 0.84804 0.85498 Alpha virt. eigenvalues -- 0.85653 0.86734 0.89807 0.95093 0.95463 Alpha virt. eigenvalues -- 0.96888 0.97983 1.05142 1.06564 1.09191 Alpha virt. eigenvalues -- 1.14449 1.25517 1.25840 19.29842 19.41037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291219 -0.044162 -0.004637 0.419844 0.448304 -0.001673 2 Al -0.044162 11.291219 0.419844 -0.004637 -0.001673 0.448304 3 Cl -0.004637 0.419844 16.823092 -0.000003 0.000001 -0.017302 4 Cl 0.419844 -0.004637 -0.000003 16.823092 -0.017302 0.000001 5 Br 0.448304 -0.001673 0.000001 -0.017302 6.756553 -0.000003 6 Br -0.001673 0.448304 -0.017302 0.000001 -0.000003 6.756554 7 Cl 0.199115 0.199115 -0.018513 -0.018513 -0.018020 -0.018020 8 Cl 0.199115 0.199115 -0.018513 -0.018513 -0.018020 -0.018020 7 8 1 Al 0.199115 0.199115 2 Al 0.199115 0.199115 3 Cl -0.018513 -0.018513 4 Cl -0.018513 -0.018513 5 Br -0.018020 -0.018020 6 Br -0.018020 -0.018020 7 Cl 16.883794 -0.049894 8 Cl -0.049894 16.883794 Mulliken charges: 1 1 Al 0.492875 2 Al 0.492874 3 Cl -0.183970 4 Cl -0.183970 5 Br -0.149840 6 Br -0.149840 7 Cl -0.159064 8 Cl -0.159064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492875 2 Al 0.492874 3 Cl -0.183970 4 Cl -0.183970 5 Br -0.149840 6 Br -0.149840 7 Cl -0.159064 8 Cl -0.159064 APT charges: 1 1 Al 1.822681 2 Al 1.822681 3 Cl -0.580795 4 Cl -0.580795 5 Br -0.519547 6 Br -0.519547 7 Cl -0.722338 8 Cl -0.722338 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822681 2 Al 1.822681 3 Cl -0.580795 4 Cl -0.580795 5 Br -0.519547 6 Br -0.519547 7 Cl -0.722338 8 Cl -0.722338 Electronic spatial extent (au): = 2636.6730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8622 YY= -116.6736 ZZ= -102.9055 XY= -0.8475 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3818 YY= -5.1932 ZZ= 8.5749 XY= -0.8475 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1719.2714 YYYY= -2780.7882 ZZZZ= -521.6867 XXXY= -370.9908 XXXZ= 0.0000 YYYX= -363.2236 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -735.6203 XXZZ= -364.1197 YYZZ= -530.5263 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -103.7195 N-N= 8.239363102316D+02 E-N=-7.231298982379D+03 KE= 2.329923446992D+03 Symmetry A' KE= 1.735906937443D+03 Symmetry A" KE= 5.940165095487D+02 Exact polarizability: 109.435 -3.639 126.973 0.000 0.000 78.196 Approx polarizability: 149.256 -17.849 165.648 0.000 0.000 111.110 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.7424 -1.6560 -0.0006 0.0024 0.0039 2.0661 Low frequencies --- 18.2065 49.1961 72.8850 Diagonal vibrational polarizability: 76.2249658 94.2475304 41.2206245 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 18.2065 49.1961 72.8850 Red. masses -- 43.7663 46.9680 52.1899 Frc consts -- 0.0085 0.0670 0.1633 IR Inten -- 0.4668 0.0737 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.13 -0.04 0.00 0.00 0.00 0.16 -0.10 0.22 0.00 2 13 -0.13 -0.04 0.00 0.00 0.00 0.16 0.10 -0.22 0.00 3 17 -0.18 -0.44 0.00 0.00 0.00 0.55 0.06 -0.48 0.00 4 17 -0.18 -0.44 0.00 0.00 0.00 0.55 -0.06 0.48 0.00 5 35 0.28 0.15 0.00 0.00 0.00 -0.38 0.23 0.39 0.00 6 35 0.28 0.15 0.00 0.00 0.00 -0.38 -0.23 -0.39 0.00 7 17 -0.37 0.13 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 8 17 -0.37 0.13 0.00 0.00 0.00 0.17 0.00 0.00 0.07 4 5 6 A' A" A" Frequencies -- 104.9112 109.4048 117.4437 Red. masses -- 39.5463 36.5431 34.6933 Frc consts -- 0.2564 0.2577 0.2819 IR Inten -- 0.0000 0.0000 8.6402 Atom AN X Y Z X Y Z X Y Z 1 13 -0.27 0.12 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 2 13 0.27 -0.12 0.00 0.00 0.00 -0.11 0.00 0.00 -0.33 3 17 0.34 0.47 0.00 0.00 0.00 -0.22 0.00 0.00 0.42 4 17 -0.34 -0.47 0.00 0.00 0.00 0.22 0.00 0.00 0.42 5 35 -0.09 0.24 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 6 35 0.09 -0.24 0.00 0.00 0.00 0.14 0.00 0.00 0.13 7 17 0.00 0.00 0.04 0.46 -0.45 0.00 0.00 0.00 -0.45 8 17 0.00 0.00 -0.04 -0.46 0.45 0.00 0.00 0.00 -0.45 7 8 9 A' A" A' Frequencies -- 119.6498 157.2587 159.4848 Red. masses -- 37.6834 31.3047 39.3950 Frc consts -- 0.3179 0.4561 0.5904 IR Inten -- 12.7611 0.0000 6.3522 Atom AN X Y Z X Y Z X Y Z 1 13 -0.24 -0.20 0.00 0.00 0.00 0.52 -0.17 0.07 0.00 2 13 -0.24 -0.20 0.00 0.00 0.00 -0.52 -0.17 0.07 0.00 3 17 -0.17 0.47 0.00 0.00 0.00 0.27 -0.22 -0.20 0.00 4 17 -0.17 0.47 0.00 0.00 0.00 -0.27 -0.22 -0.20 0.00 5 35 0.22 -0.01 0.00 0.00 0.00 -0.09 -0.03 0.24 0.00 6 35 0.22 -0.01 0.00 0.00 0.00 0.09 -0.03 0.24 0.00 7 17 -0.14 -0.29 0.00 -0.28 -0.26 0.00 0.42 -0.39 0.00 8 17 -0.14 -0.29 0.00 0.28 0.26 0.00 0.42 -0.39 0.00 10 11 12 A' A" A' Frequencies -- 191.7028 263.4653 279.8420 Red. masses -- 36.5374 31.0032 37.8691 Frc consts -- 0.7911 1.2680 1.7473 IR Inten -- 0.0000 0.0000 29.1894 Atom AN X Y Z X Y Z X Y Z 1 13 -0.36 -0.23 0.00 0.00 0.00 -0.50 0.21 -0.01 0.00 2 13 0.36 0.23 0.00 0.00 0.00 0.50 0.21 -0.01 0.00 3 17 0.41 -0.17 0.00 0.00 0.00 0.04 0.38 -0.02 0.00 4 17 -0.41 0.17 0.00 0.00 0.00 -0.04 0.38 -0.02 0.00 5 35 0.15 -0.17 0.00 0.00 0.00 -0.01 -0.09 0.18 0.00 6 35 -0.15 0.17 0.00 0.00 0.00 0.01 -0.09 0.18 0.00 7 17 0.00 0.00 0.27 -0.29 -0.40 0.00 -0.35 -0.38 0.00 8 17 0.00 0.00 -0.27 0.29 0.40 0.00 -0.35 -0.38 0.00 13 14 15 A' A" A' Frequencies -- 307.6779 412.9526 420.9796 Red. masses -- 36.4788 29.3565 30.1944 Frc consts -- 2.0346 2.9495 3.1528 IR Inten -- 0.0000 149.1865 437.9569 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.12 0.00 0.00 0.00 0.59 0.17 0.62 0.00 2 13 -0.08 0.12 0.00 0.00 0.00 0.59 0.17 0.62 0.00 3 17 -0.24 0.00 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 4 17 0.24 0.00 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 5 35 -0.06 0.13 0.00 0.00 0.00 -0.02 0.06 -0.13 0.00 6 35 0.06 -0.13 0.00 0.00 0.00 -0.02 0.06 -0.13 0.00 7 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.10 -0.18 0.00 8 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.10 -0.18 0.00 16 17 18 A' A' A' Frequencies -- 459.1391 574.6830 579.5328 Red. masses -- 29.6327 29.3898 29.3570 Frc consts -- 3.6805 5.7188 5.8092 IR Inten -- 0.0000 0.0000 316.1678 Atom AN X Y Z X Y Z X Y Z 1 13 0.13 0.65 0.00 0.58 -0.16 0.00 0.57 -0.24 0.00 2 13 -0.13 -0.65 0.00 -0.58 0.16 0.00 0.57 -0.24 0.00 3 17 0.09 0.01 0.00 0.36 -0.04 0.00 -0.34 0.05 0.00 4 17 -0.09 -0.01 0.00 -0.36 0.04 0.00 -0.34 0.05 0.00 5 35 0.05 -0.13 0.00 -0.03 0.05 0.00 -0.03 0.06 0.00 6 35 -0.05 0.13 0.00 0.03 -0.05 0.00 -0.03 0.06 0.00 7 17 0.00 0.00 0.19 0.00 0.00 0.03 -0.02 0.00 0.00 8 17 0.00 0.00 -0.19 0.00 0.00 -0.03 -0.02 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2894.423167968.237669538.78460 X 0.21064 0.97756 0.00000 Y 0.97756 -0.21064 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02992 0.01087 0.00908 Rotational constants (GHZ): 0.62352 0.22649 0.18920 Zero-point vibrational energy 26308.4 (Joules/Mol) 6.28785 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.20 70.78 104.87 150.94 157.41 (Kelvin) 168.98 172.15 226.26 229.46 275.82 379.07 402.63 442.68 594.15 605.70 660.60 826.84 833.82 Zero-point correction= 0.010020 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.034125 Sum of electronic and zero-point Energies= -2352.406279 Sum of electronic and thermal Energies= -2352.393733 Sum of electronic and thermal Enthalpies= -2352.392789 Sum of electronic and thermal Free Energies= -2352.450424 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.764 121.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.383 30.802 44.085 Vibration 1 0.593 1.986 6.821 Vibration 2 0.595 1.978 4.849 Vibration 3 0.599 1.967 4.074 Vibration 4 0.605 1.945 3.361 Vibration 5 0.606 1.942 3.279 Vibration 6 0.608 1.935 3.142 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.895 2.583 Vibration 9 0.621 1.892 2.556 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.639 Vibration 12 0.680 1.711 1.535 Vibration 13 0.698 1.659 1.375 Vibration 14 0.777 1.442 0.916 Vibration 15 0.783 1.425 0.889 Vibration 16 0.817 1.341 0.769 Vibration 17 0.931 1.086 0.495 Vibration 18 0.936 1.076 0.486 Q Log10(Q) Ln(Q) Total Bot 0.496900D+16 15.696269 36.141996 Total V=0 0.201972D+21 20.305291 46.754659 Vib (Bot) 0.361033D+01 0.557547 1.283798 Vib (Bot) 1 0.113782D+02 1.056075 2.431702 Vib (Bot) 2 0.420234D+01 0.623491 1.435642 Vib (Bot) 3 0.282857D+01 0.451567 1.039772 Vib (Bot) 4 0.195430D+01 0.290992 0.670034 Vib (Bot) 5 0.187229D+01 0.272373 0.627163 Vib (Bot) 6 0.174107D+01 0.240815 0.554497 Vib (Bot) 7 0.170810D+01 0.232514 0.535383 Vib (Bot) 8 0.128664D+01 0.109456 0.252031 Vib (Bot) 9 0.126782D+01 0.103057 0.237297 Vib (Bot) 10 0.104336D+01 0.018436 0.042451 Vib (Bot) 11 0.735956D+00 -0.133148 -0.306585 Vib (Bot) 12 0.687094D+00 -0.162984 -0.375284 Vib (Bot) 13 0.615407D+00 -0.210838 -0.485472 Vib (Bot) 14 0.427484D+00 -0.369080 -0.849839 Vib (Bot) 15 0.416785D+00 -0.380088 -0.875185 Vib (Bot) 16 0.370714D+00 -0.430961 -0.992325 Vib (Bot) 17 0.266569D+00 -0.574190 -1.322121 Vib (Bot) 18 0.263063D+00 -0.579941 -1.335363 Vib (V=0) 0.146747D+06 5.166568 11.896462 Vib (V=0) 1 0.118892D+02 1.075153 2.475632 Vib (V=0) 2 0.473198D+01 0.675043 1.554344 Vib (V=0) 3 0.337243D+01 0.527942 1.215632 Vib (V=0) 4 0.251725D+01 0.400926 0.923167 Vib (V=0) 5 0.243790D+01 0.387017 0.891139 Vib (V=0) 6 0.231144D+01 0.363882 0.837870 Vib (V=0) 7 0.227978D+01 0.357893 0.824078 Vib (V=0) 8 0.188037D+01 0.274244 0.631470 Vib (V=0) 9 0.186285D+01 0.270178 0.622108 Vib (V=0) 10 0.165698D+01 0.219318 0.504999 Vib (V=0) 11 0.138974D+01 0.142933 0.329114 Vib (V=0) 12 0.134976D+01 0.130258 0.299930 Vib (V=0) 13 0.129292D+01 0.111572 0.256905 Vib (V=0) 14 0.115783D+01 0.063645 0.146549 Vib (V=0) 15 0.115093D+01 0.061049 0.140570 Vib (V=0) 16 0.112244D+01 0.050162 0.115503 Vib (V=0) 17 0.106662D+01 0.028010 0.064496 Vib (V=0) 18 0.106498D+01 0.027341 0.062956 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.530952D+07 6.725055 15.485012 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000014853 0.000042854 0.000000000 2 13 -0.000014802 -0.000042956 0.000000000 3 17 0.000020620 0.000009878 0.000000000 4 17 -0.000020681 -0.000009893 0.000000000 5 35 0.000003587 0.000012756 0.000000000 6 35 -0.000003566 -0.000012783 0.000000000 7 17 -0.000000005 0.000000072 -0.000069657 8 17 -0.000000005 0.000000072 0.000069657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069657 RMS 0.000025187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00060 0.00479 0.01079 0.01694 0.01723 Eigenvalues --- 0.01930 0.02245 0.02988 0.03862 0.05389 Eigenvalues --- 0.08331 0.11730 0.13745 0.19238 0.23282 Eigenvalues --- 0.26911 0.38113 0.38929 Angle between quadratic step and forces= 54.36 degrees. ClnCor: largest displacement from symmetrization is 6.50D-13 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 4. TrRot= 0.000000 0.000001 0.000000 0.000018 0.000000 0.000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00001 0.00000 -0.00015 -0.00026 -0.00025 Y1 3.06571 0.00004 0.00000 0.00098 0.00098 3.06669 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.00001 -0.00001 0.00000 0.00015 0.00026 0.00025 Y2 -3.06571 -0.00004 0.00000 -0.00098 -0.00098 -3.06669 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.46930 0.00002 0.00000 0.00033 0.00051 -3.46879 Y3 -4.96857 0.00001 0.00000 -0.00103 -0.00115 -4.96972 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.46931 -0.00002 0.00000 -0.00034 -0.00051 3.46879 Y4 4.96855 -0.00001 0.00000 0.00104 0.00116 4.96972 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -3.73237 0.00000 0.00000 0.00035 0.00017 -3.73220 Y5 5.19796 0.00001 0.00000 0.00186 0.00172 5.19969 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.73237 0.00000 0.00000 -0.00036 -0.00017 3.73220 Y6 -5.19795 -0.00001 0.00000 -0.00187 -0.00174 -5.19969 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 3.07647 -0.00007 0.00000 -0.00102 -0.00102 3.07546 X8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -3.07647 0.00007 0.00000 0.00102 0.00102 -3.07546 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001737 0.001800 YES RMS Displacement 0.000746 0.001200 YES Predicted change in Energy=-1.293565D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 18 17:32:37 2014.